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Updated: Jun 21, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Published on: October 12, 2019

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使用Wannier函数进行高效的精确交换以及在RT-TDDFT的平面波伪潜在实现中的其他相关发展

Christopher Shepard1, Ruiyi Zhou1, John Bost1

  • 1Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, USA.

The Journal of chemical physics
|July 10, 2024
PubMed
概括

这项研究推进了实时时间依赖密度函数理论 (RT-TDDFT) 模拟的平面波伪电位 (PW-PP) 方法. 最大定位的万尼尔函数 (MLWF) 加快了计算,改善了电子动态的研究.

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